N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide

C33H41N3O3 — CID 16994166

About N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 16994166) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 16994166
• Molecular Formula: C33H41N3O3
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.31
• IUPAC Name: N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: CCC(C)c1ccc(Cn2c(CCCCCNC(=O)Cc3ccc(OC)c(OC)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C33H41N3O3/c1-5-24(2)27-17-14-25(15-18-27)23-36-29-12-9-8-11-28(29)35-32(36)13-7-6-10-20-34-33(37)22-26-16-19-30(38-3)31(21-26)39-4/h8-9,11-12,14-19,21,24H,5-7,10,13,20,22-23H2,1-4H3,(H,34,37)
• InChIKey: OIJLZFJHTXAEQV-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 16994166) is N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide is CCC(C)c1ccc(Cn2c(CCCCCNC(=O)Cc3ccc(OC)c(OC)c3)nc3ccccc32)cc1.

What is the InChIKey of N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is OIJLZFJHTXAEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-5-24(2)27-17-14-25(15-18-27)23-36-29-12-9-8-11-28(29)35-32(36)13-7-6-10-20-34-33(37)22-26-16-19-30(38-3)31(21-26)39-4/h8-9,11-12,14-19,21,24H,5-7,10,13,20,22-23H2,1-4H3,(H,34,37).

What are the key properties of N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide?

N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 527.71 g/mol, XLogP of 6.69, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16994166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).